Identification
- Generic Name
- alpha-Naphthoflavone
- DrugBank Accession Number
- DB07453
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for alpha-Naphthoflavone (DB07453)
- Weight
- Average: 272.2974
Monoisotopic: 272.083729628 - Chemical Formula
- C19H12O2
- Synonyms
- 2-phenyl-4H-naphtho(1,2-b)pyran-4-one
- 7,8-benzoflavone
- α-naphthylflavone
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UCytochrome P450 1A2 Not Available Humans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one).
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Flavonoids
- Sub Class
- Flavones
- Direct Parent
- Flavones
- Alternative Parents
- Naphthopyranones / Chromones / Naphthalenes / Pyranones and derivatives / Benzene and substituted derivatives / Heteroaromatic compounds / Oxacyclic compounds / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- 1-benzopyran / Aromatic heteropolycyclic compound / Benzenoid / Benzopyran / Chromone / Flavone / Heteroaromatic compound / Hydrocarbon derivative / Monocyclic benzene moiety / Naphthalene
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- organic heterotricyclic compound, extended flavonoid (CHEBI:76995) / a small molecule (CPD-10550)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- FML65D8PY5
- CAS number
- 604-59-1
- InChI Key
- VFMMPHCGEFXGIP-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H
- IUPAC Name
- 2-phenyl-4H-benzo[h]chromen-4-one
- SMILES
- O=C1C=C(OC2=C1C=CC1=C2C=CC=C1)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11790
- PubChem Substance
- 99443924
- ChemSpider
- 11297
- BindingDB
- 50014323
- ChEBI
- 76995
- ChEMBL
- CHEMBL283196
- ZINC
- ZINC000000038933
- PDBe Ligand
- BHF
- Wikipedia
- Alpha-Naphthoflavone
- PDB Entries
- 2hi4 / 3pm0 / 4i8v / 6oyu / 7vnh
Clinical Trials
- Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
Phase Status Purpose Conditions Count
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.000871 mg/mL ALOGPS logP 4.73 ALOGPS logP 3.96 Chemaxon logS -5.5 ALOGPS pKa (Strongest Basic) -5.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 26.3 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 83.42 m3·mol-1 Chemaxon Polarizability 29.73 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9641 Caco-2 permeable + 0.8868 P-glycoprotein substrate Non-substrate 0.6558 P-glycoprotein inhibitor I Non-inhibitor 0.7379 P-glycoprotein inhibitor II Non-inhibitor 0.5145 Renal organic cation transporter Non-inhibitor 0.837 CYP450 2C9 substrate Non-substrate 0.809 CYP450 2D6 substrate Non-substrate 0.9124 CYP450 3A4 substrate Non-substrate 0.7084 CYP450 1A2 substrate Inhibitor 0.9644 CYP450 2C9 inhibitor Non-inhibitor 0.5201 CYP450 2D6 inhibitor Non-inhibitor 0.9372 CYP450 2C19 inhibitor Inhibitor 0.8993 CYP450 3A4 inhibitor Inhibitor 0.6321 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5396 Ames test Non AMES toxic 0.731 Carcinogenicity Non-carcinogens 0.9114 Biodegradation Not ready biodegradable 0.7247 Rat acute toxicity 2.8447 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8858 hERG inhibition (predictor II) Non-inhibitor 0.935
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 162.9763404 predictedDarkChem Lite v0.1.0 [M-H]- 172.9123081 predictedDarkChem Lite v0.1.0 [M-H]- 172.8709081 predictedDarkChem Lite v0.1.0 [M-H]- 161.71504 predictedDeepCCS 1.0 (2019) [M+H]+ 173.5362081 predictedDarkChem Lite v0.1.0 [M+H]+ 172.9213081 predictedDarkChem Lite v0.1.0 [M+H]+ 173.3616081 predictedDarkChem Lite v0.1.0 [M+H]+ 164.07304 predictedDeepCCS 1.0 (2019) [M+Na]+ 184.3136205 predictedDarkChem Lite v0.1.0 [M+Na]+ 173.0933081 predictedDarkChem Lite v0.1.0 [M+Na]+ 172.6546081 predictedDarkChem Lite v0.1.0 [M+Na]+ 170.16618 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, reduced flavin or flavoprotein as one donor, and incorporation of one atom of oxygen
- Specific Function
- Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally un...
- Gene Name
- CYP1A2
- Uniprot ID
- P05177
- Uniprot Name
- Cytochrome P450 1A2
- Molecular Weight
- 58293.76 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:21 / Updated at June 12, 2020 16:52